Information card for entry 7247953

Structure parameters

• Formula: C8 H15 N3 O4
• Calculated formula: C8 H15 N3 O4
• SMILES: O=C(N)CC[C@H](NC(=O)[C@@H]([NH3+])C)C(=O)[O-]
• Title of publication: Discovery and exploration of new solid forms of dipeptide: l-alanyl-l-glutamine
• Authors of publication: Fu, Jinqiu; Cai, Mengyang; Shi, Yuzhong; Hou, Yihang; Guo, Rongxi; Wang, Chiyi; Zhao, Jingjing; Zhuang, Wei; Ying, Hanjie; Yang, Pengpeng; Zhang, Keke
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 943 - 950
• a: 5.0339 ± 0.0002 Å
• b: 16.1821 ± 0.0008 Å
• c: 16.2812 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1326.25 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No